Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 57705
- Core Entity Id
- 100716
- Source Entity Count
- 1
- Preferred Name
- alpha-Narcotine
- Name En
- Pubchem Id
- 275196
- Smiles Canonical
- COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C
- Molecular Formula
- C22H23NO7
- Molecular Weight
- 413.4210
- Inchikey
- AKNNEGZIBPJZJG-MSOLQXFVSA-N
- Inchi
- InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.0120
- Num H Donors
- 0
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 75.6900
- Molecular Volume
- 332.3600
- Alogp
- 3.0120
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
alpha-Narcotine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
alpha-Narcotine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
罂粟;鸦片;甜橙;丽春花;罂粟壳
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YING SU;YA PIAN;TIAN CHENG;LI CHUN HUA;YING SU KE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Opium Poppy ;Opium ;Sweet Orange ;Corn Poppy;Opium Poppy Pericarp
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
罂粟;鸦片;甜橙;丽春花;罂粟壳YING SU;YA PIAN;TIAN CHENG;LI CHUN HUA;YING SU KEOpium Poppy ;Opium ;Sweet Orange ;Corn Poppy;Opium Poppy Pericarp
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN056723
Etcm Ingredient
alpha-Narcotine
Itcmdb Generated
ITX-INGREDIENT-8B4CB854E6B2ITX-INGREDIENT-CCA095CA737F
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.04774
Jx
1.60591
Jy
1.71069
Bic
0.75552
Cic
0.85914
Phi
4.9483
Sic
0.8249
Log D
2.974
Sc 0
30
Sc 1
34
Sc 2
51
Alog P
3.012
Chi 0
20.9908
Chi 1
14.5832
Chi 2
13.0679
Pmi X
227.649
Energy
126.54
Sc 3 C
13
Sc 3 P
78
Smiles
c12c(OC([H])([H])O1)c(OC([H])([H])[H])c3c(C([H])([H])C([H])([H])N(C([H])([H])[H])[C@@]3([H])[C@]4(OC(=O)c5c4c([H])c([H])c(OC([H])([H])[H])c5OC([H])([H])[H])[H])c2[H]
Zagreb
170
Chi 3 C
1.98515
Chi 3 P
12.2839
Chi V 0
17.313
Chi V 1
9.74057
Chi V 2
7.48305
Kappa 1
21.8253
Kappa 2
8.74125
Kappa 3
3.47929
Sc 3 Ch
0
Alog P Mr
106.577
Chi 3 Ch
0
Dipole X
0.3188
Dipole Y
-2.25288
Dipole Z
0.5168
Iac Mean
1.54299
Is Chiral
0
Tcm Name
罂粟;鸦片;甜橙;丽春花;罂粟壳
Admet Bbb
-0.398
Chi V 3 C
0.95782
Chi V 3 P
6.06147
Es Sum D O
12.874
Es Sum T N
0
E Adj Equ
497.718
E Adj Mag
680.587
Hba Count
7
Hbd Count
0
Iac Total
81.7789
Jurs Rasa
0.80328
Jurs Rncg
0.12852
Jurs Rncs
2.20334
Jurs Rpcg
0.20468
Jurs Rpcs
1.68082
Jurs Rpsa
0.19671
Jurs Sasa
567.371
Jurs Tasa
455.76
Jurs Tpsa
111.611
Num Atoms
30
Num Bonds
34
Num Rings
5
Shadow Xy
111.112
Shadow Xz
58.2582
Shadow Yz
34.5799
Shadow Nu
3.31123
Tcm Name2
YING SU;YA PIAN;TIAN CHENG;LI CHUN HUA;YING SU KE
V Adj Equ
347.69
V Adj Mag
413.947
Mol2 Path
/TCM_database/2003_3d_all/6148.mol2
Reference
6, 658
Chi V 3 Ch
0
Dipole Mag
2.33327
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
33.808
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.7734
Kappa 2 Am
7.50751
Kappa 3 Am
2.881
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.674
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
6.009
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.425
Es Sum S Ch3
6.695
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.177
Jurs Dpsa 1
52.3849
Jurs Dpsa 3
58.603
Jurs Fnsa 1
0.45383
Jurs Fnsa 2
-1.22381
Jurs Fnsa 3
-0.06173
Jurs Fpsa 1
0.54616
Jurs Fpsa 2
0.79112
Jurs Fpsa 3
0.04155
Jurs Pnsa 1
257.493
Jurs Pnsa 2
-694.351
Jurs Pnsa 3
-35.0237
Jurs Ppsa 1
309.878
Jurs Ppsa 3
23.5793
Jurs Wnsa 1
146.094
Jurs Wnsa 2
-393.955
Jurs Wnsa 3
-19.8714
Jurs Wpsa 1
175.816
Jurs Wpsa 3
13.3782
Num Pi Bonds
0
Tcm Name En
Opium Poppy ;Opium ;Sweet Orange ;Corn Poppy;Opium Poppy Pericarp
Admet Psa 2 D
74.233
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
6
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.79
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.772
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
0
Admet Alog P98
3.012
Admet Ext Ppb
-1.43894
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
9
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
4
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
1
Es Sum Sssss P
0
Num Fragments
1
Num Hydrogens
23
Num Ring Bonds
25
Organic Count
30
Rad Of Gyration
4.13793
Shadow Xyfrac
0.67404
Shadow Xzfrac
0.6836
Shadow Yzfrac
0.69461
Strain Energy
57.05
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
413.147
Molecular Sasa
607.917
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.7985
Shadow Ylength
9.81293
Shadow Zlength
5.07317
Admet Bbb Level
2
Molecular Savol
533.07
Num Atom Classes
30
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.129
Admet Solubility
-4.916
Minimized Energy
69.49
Molecular Weight
413.150
Molecular Volume
332.36
Molecular Weight
413.421
Num Macro Chains
0
Molecular Formula
C22H23NO7
Molecular Formula
C22H23NO7
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
30
Num Explicit Bonds
34
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
74.7999
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-3.25
Admet Ext Hepatotoxic
-0.89834
Admet Unknown Alog P98
0
Molecular Surface Area
405.52
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
75.69
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.123
Admet Ext Ppb Applicability#Md
11.011
Fda Maximum Daily Dose (Fdamdd)
0.473
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.8252
Admet Ext Ppb Applicability#Mdpvalue
0.481031
Molecular Fractional Polar Surface Area
0.186
Admet Ext Hepatotoxic Applicability#Md
10.9373
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000041
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.007551
Quantitative Estimate Of Drug Likeness（Qed）
0.709